4-[5-chloro-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile

C19H17ClF3N3O — CID 25123477

IUPAC4-[5-chloro-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
SMILESCc1nc(C2CCC(C(F)(F)F)CC2)n(-c2ccc(C#N)cc2)c(=O)c1Cl
InChIInChI=1S/C19H17ClF3N3O/c1-11-16(20)18(27)26(15-8-2-12(10-24)3-9-15)17(25-11)13-4-6-14(7-5-13)19(21,22)23/h2-3,8-9,13-14H,4-7H2,1H3
InChIKeyAWYHAOWAQCNWGO-UHFFFAOYSA-N
MW395.81 g/mol
LogP4.90
Rot. Bonds2

About 4-[5-chloro-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile

4-[5-chloro-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile (PubChem CID 25123477) has the molecular formula C19H17ClF3N3O and a molecular weight of 395.81 g/mol. Its IUPAC name is 4-[5-chloro-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-chloro-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
PubChem CID25123477
Molecular FormulaC19H17ClF3N3O
Molecular Weight395.81 g/mol
Exact Mass395.10
IUPAC Name4-[5-chloro-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
SMILESCc1nc(C2CCC(C(F)(F)F)CC2)n(-c2ccc(C#N)cc2)c(=O)c1Cl
InChIInChI=1S/C19H17ClF3N3O/c1-11-16(20)18(27)26(15-8-2-12(10-24)3-9-15)17(25-11)13-4-6-14(7-5-13)19(21,22)23/h2-3,8-9,13-14H,4-7H2,1H3
InChIKeyAWYHAOWAQCNWGO-UHFFFAOYSA-N
XLogP4.90
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.81
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-bromo-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
CID 25123158
1-(4-chlorophenyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidine-5-carbonitrile
CID 25123156
2-[5-chloro-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
CID 90879625
5-[5-chloro-4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]pyridine-2-carbonitrile
CID 25125828
3-(4-chlorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]pyrido[3,2-d]pyrimidin-4-one
CID 25069191
6-(4-chlorophenyl)-5-[4-(trifluoromethyl)cyclohexyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 25069138
6-amino-3-(4-chlorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one
CID 69176196
tert-butyl N-[1-(4-chlorophenyl)-5-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]-N-methylcarbamate
CID 71045441
5-[9-ethyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]purin-3-yl]pyridine-2-carbonitrile
CID 69095749
4-[2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-4-methyl-6-oxopyrimidin-1-yl]benzonitrile
CID 71045454
3-(6-chloro-3-pyridinyl)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidine-4-carboxylic acid
CID 87723404
1-(4-chlorophenyl)-9-ethyl-2-(4-methylcyclohexyl)purin-6-one
CID 69078207

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile?
The IUPAC name of 4-[5-chloro-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile (CID 25123477) is 4-[5-chloro-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-chloro-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile?
The canonical SMILES for 4-[5-chloro-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile is Cc1nc(C2CCC(C(F)(F)F)CC2)n(-c2ccc(C#N)cc2)c(=O)c1Cl.
What is the InChIKey of 4-[5-chloro-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile?
The InChIKey is AWYHAOWAQCNWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N3O/c1-11-16(20)18(27)26(15-8-2-12(10-24)3-9-15)17(25-11)13-4-6-14(7-5-13)19(21,22)23/h2-3,8-9,13-14H,4-7H2,1H3.
What are the key properties of 4-[5-chloro-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile?
4-[5-chloro-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile has a molecular weight of 395.81 g/mol, XLogP of 4.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile is sourced from PubChem (CID 25123477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).